First principles study of the vibronic coupling in positively charged C60+

被引：2
作者：
Huang, Zhishuo [1 ]
Liu, Dan [1 ,2 ]
机构：
[1] Katholieke Univ Leuven, Theory Nanomat Grp, Celestijnenlaan 200F, B-3001 Heverlee, Belgium
[2] Northwestern Polytech Univ, Inst Flexible Elect IFE, 127 West Youyi Rd, Xian 710072, Shaanxi, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 754卷
关键词：
Jahn-Teller effect; C-60(+); CAM-B3LYP; B3LYP; JAHN-TELLER INSTABILITY; STABILITY; MOLECULES; STATES; PHASE;
D O I：
10.1016/j.cplett.2020.137698
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Vibronic coupling parameters for C-60(+) were derived via DFT calculations with hybrid B3LYP and CAM-B3LYP functional, based on which the static Jahn-Teller effect were analyzed. The global minima of adiabatic potential energy surface (APES) shows a D-5d Jahn-Teller deformation, with stabilization energies of 110 and 129 meV (with B3LYP and CAM-B3LYP respectively), which are two times larger than that in C-60(-), suggesting the crucial role of the dynamical Jahn-Teller effect. Present results enable us to assess the actual situation of dynamical Jahn-Teller effect in C-60(+) and excited C-60 in combination with the established parameters for C-60(-).
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页数：9
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